(3aS,6aS)-2-methyl-5-[4-(4-methylpiperazin-1-yl)benzoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 628984
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: [C@@]12([C@H](CN(C1)C(=O)c1ccc(N3CCN(CC3)C)cc1)CN(C2)C)C(=O)O
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1)C(=O)N1C[C@H]2[C@@](C1)(CN(C2)C)C(=O)O
• InChI: InChI=1S/C20H28N4O3/c1-21-7-9-23(10-8-21)17-5-3-15(4-6-17)18(25)24-12-16-11-22(2)13-20(16,14-24)19(26)27/h3-6,16H,7-14H2,1-2H3,(H,26,27)/t16-,20-/m0/s1
• InChIKey: AGMOEMDURHBLBO-JXFKEZNVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-methyl-5-[4-(4-methylpiperazin-1-yl)benzoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-methyl-5-[4-(4-methylpiperazin-1-yl)benzoyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-methyl-5-[4-(4-methylpiperazin-1-yl)benzoyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0351508
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.4804645
• LogD (pH = 7.4): -2.7603118
• Log P: -2.381255
• Molar Refractivity: 105.0781 cm^3
• Polarizability: 39.632896 Å^3
• Polar Surface Area: 67.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.2
• LOG S: -3.4
• Polar Surface Area: 67.33 Å^2
• Rotatable Bonds: 3